4-[[(6-amino-5-chloropyrimidin-4-yl)amino]methyl]benzonitrile

C12H10ClN5 — CID 106811841

IUPAC4-[[(6-amino-5-chloropyrimidin-4-yl)amino]methyl]benzonitrile
SMILESN#Cc1ccc(CNc2ncnc(N)c2Cl)cc1
InChIInChI=1S/C12H10ClN5/c13-10-11(15)17-7-18-12(10)16-6-9-3-1-8(5-14)2-4-9/h1-4,7H,6H2,(H3,15,16,17,18)
InChIKeyPJKDECLKVOTFGR-UHFFFAOYSA-N
MW259.70 g/mol
LogP2.20
Rot. Bonds3

About 4-[[(6-amino-5-chloropyrimidin-4-yl)amino]methyl]benzonitrile

4-[[(6-amino-5-chloropyrimidin-4-yl)amino]methyl]benzonitrile (PubChem CID 106811841) has the molecular formula C12H10ClN5 and a molecular weight of 259.70 g/mol. Its IUPAC name is 4-[[(6-amino-5-chloropyrimidin-4-yl)amino]methyl]benzonitrile.

Molecular Properties

Compound Name4-[[(6-amino-5-chloropyrimidin-4-yl)amino]methyl]benzonitrile
PubChem CID106811841
Molecular FormulaC12H10ClN5
Molecular Weight259.70 g/mol
Exact Mass259.06
IUPAC Name4-[[(6-amino-5-chloropyrimidin-4-yl)amino]methyl]benzonitrile
SMILESN#Cc1ccc(CNc2ncnc(N)c2Cl)cc1
InChIInChI=1S/C12H10ClN5/c13-10-11(15)17-7-18-12(10)16-6-9-3-1-8(5-14)2-4-9/h1-4,7H,6H2,(H3,15,16,17,18)
InChIKeyPJKDECLKVOTFGR-UHFFFAOYSA-N
XLogP2.20
TPSA87.62 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500259.70
LogP ≤ 52.20
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

4-[[(6-amino-5-nitropyrimidin-4-yl)amino]methyl]benzonitrile
CID 80822423
4-[[(3-aminopyrazin-2-yl)amino]methyl]benzonitrile
CID 113228938
4-[[(2,5-dichloropyrimidin-4-yl)amino]methyl]benzonitrile
CID 79632815
4-[[(3-aminoquinoxalin-2-yl)amino]methyl]benzonitrile
CID 102983794
4-[[(5-chloro-3-fluoro-2-pyridinyl)amino]methyl]benzonitrile
CID 79727723
5-chloro-4-N-(2,2-dimethylpropyl)pyrimidine-4,6-diamine
CID 106811895
4-[([1]benzofuro[3,2-d]pyrimidin-4-ylamino)methyl]benzonitrile
CID 91641638
4-[[4-(trifluoromethyl)phenyl]methylamino]quinazoline-6-carbonitrile
CID 71538885
4-[[6-[(4-chlorophenyl)methylamino]pyrimidin-4-yl]amino]benzonitrile
CID 112860045
4-[[(3-methyl-2-pyridinyl)amino]methyl]benzonitrile
CID 60704932
4-[(2-amino-6-chloroanilino)methyl]benzonitrile
CID 62267898
methyl 3-[[(6-amino-5-chloropyrimidin-4-yl)amino]methyl]benzoate
CID 71092931

Frequently Asked Questions

What is the IUPAC name of 4-[[(6-amino-5-chloropyrimidin-4-yl)amino]methyl]benzonitrile?
The IUPAC name of 4-[[(6-amino-5-chloropyrimidin-4-yl)amino]methyl]benzonitrile (CID 106811841) is 4-[[(6-amino-5-chloropyrimidin-4-yl)amino]methyl]benzonitrile.
What is the SMILES notation for 4-[[(6-amino-5-chloropyrimidin-4-yl)amino]methyl]benzonitrile?
The canonical SMILES for 4-[[(6-amino-5-chloropyrimidin-4-yl)amino]methyl]benzonitrile is N#Cc1ccc(CNc2ncnc(N)c2Cl)cc1.
What is the InChIKey of 4-[[(6-amino-5-chloropyrimidin-4-yl)amino]methyl]benzonitrile?
The InChIKey is PJKDECLKVOTFGR-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H10ClN5/c13-10-11(15)17-7-18-12(10)16-6-9-3-1-8(5-14)2-4-9/h1-4,7H,6H2,(H3,15,16,17,18).
What are the key properties of 4-[[(6-amino-5-chloropyrimidin-4-yl)amino]methyl]benzonitrile?
4-[[(6-amino-5-chloropyrimidin-4-yl)amino]methyl]benzonitrile has a molecular weight of 259.70 g/mol, XLogP of 2.20, 3 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[(6-amino-5-chloropyrimidin-4-yl)amino]methyl]benzonitrile is sourced from PubChem (CID 106811841), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).